Abstract
The structural, mechanical, elastic anisotropic, and electronic properties of hexagonal germanium carbonitride (h-GeCN) are systematically investigated using the first-principle calculations method with the ultrasoft pseudopotential scheme in the frame of generalized gradient approximation in the present work. The h-GeCN are mechanically and dynamically stable, as proved by the elastic constants and phonon spectra, respectively. The h-GeCN is brittle because the ratio B/G and Poisson’s ratio v of the h-GeCN are less than 1.75 and 0.26, respectively. For h-GeCN, from brittleness to ductility, the transformation pressures are 5.56 GPa and 5.63 GPa for B/G and Poisson’s ratio v, respectively. The h-GeCN exhibits the greater elastic anisotropy in Young’s modulus and the sound velocities. In addition, the calculated band structure of h-GeCN reveals that there is no band gap for h-GeCN with the HSE06 hybrid functional, so the h-GeCN is metallic.
Highlights
Ternary compounds have attracted more and more attention, such as B–C–N [1,2,3], B–C–O [4,5,6,7]superhard materials, and Si–Ge–N [8,9], Si–C–N [10,11,12,13,14], Ge–C–N [15,16], and so on
Si–Ge–N is an alloy of silicon nitride and germanium nitride
The calculated band structures show that both m-Si2 GeN4 and m-SiGe2 N4 are direct semiconductors with band gaps of 4.76 eV and 4.81 eV, respectively
Summary
Ternary compounds have attracted more and more attention, such as B–C–N [1,2,3], B–C–O [4,5,6,7]superhard materials, and Si–Ge–N [8,9], Si–C–N [10,11,12,13,14], Ge–C–N [15,16], and so on. The structural, elastic anisotropic, and electronic properties of m-Si2 GeN4 and m-SiGe2 N4 were investigated using density functional theory calculations by Ma et al [8], where m-Si2 GeN4 and m-SiGe2 N4 are alloys of m-Si3 N4 and m-Ge3 N4. They found that the m-Six Ge3−x N4 (x = 0, 1, 2, 3) series exhibit larger anisotropy and that the anisotropy of m-SiGe2 N4 is largest among the m-Six Ge3−x N4 (x = 0, 1, 2, 3). The structural, mechanical, anisotropic, electronic, and thermal properties of t-Si2 GeN4 and t-SiGe2 N4 in the tetragonal phase were systematically investigated by Han et al [9]. They found that both t-Si2 GeN4 and t-SiGe2 N4 demonstrate brittleness, and that t-Si2 GeN4 and t-SiGe2 N4 exhibit larger elastic anisotropy than that of c-Si2 GeN4 and c-SiGe2 N4 characterized by Young’s modulus, Poisson’s ratio, the percentage of elastic anisotropy for shear modulus AG , the percentage of elastic anisotropy for bulk modulus AB , and the universal anisotropic index AU
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